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Basic Information
CAS No.: 75472-91-2
Name: DESACETYL DILTIAZEM HCL
Molecular Structure:
Molecular Structure of 75472-91-2 (DESACETYL DILTIAZEM HCL)
Formula: C20H25ClN2O3S
Molecular Weight: 408.949
Synonyms: 1,5-Benzothiazepin-4(5H)-one,5-[2-(dimethylamino)ethyl]-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-,monohydrochloride, (2S-cis)-;1,5-Benzothiazepin-4(5H)-one,5-[2-(dimethylamino)ethyl]-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-,monohydrochloride, (2S,3S)- (9CI);Deacetyldiltiazem hydrochloride;(2S-cis)-5-(2-(Dimethylamino)ethyl)-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one monohydrochloride;
EINECS: 278-217-7
Boiling Point: 616 °C at 760 mmHg
Flash Point: 326.4 °C
PSA: 78.31000
LogP: 3.66470
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Specification

The 1,5-Benzothiazepin-4(5H)-one,5-[2-(dimethylamino)ethyl]-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-,hydrochloride (1:1), (2S,3S)-, with the CAS registry number 75472-91-2, is also known as (2S-cis)-5-(2-(Dimethylamino)ethyl)-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one monohydrochloride. Its EINECS registry number is 278-217-7. This chemical's molecular formula is C20H25ClN2O3S and molecular weight is 408.94. What's more, both its IUPAC name and systematic name are the same which is called (2S,3S)-5-[2-(Dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one hydrochloride.

Physical properties about 1,5-Benzothiazepin-4(5H)-one,5-[2-(dimethylamino)ethyl]-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-,hydrochloride (1:1), (2S,3S)- are: (1)ACD/LogP: 2.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 1.42; (4)#H bond acceptors: 5; (5)#H bond donors: 1; (6)#Freely Rotating Bonds: 6; (7)Polar Surface Area: 78.31 Å2; (8)Flash Point: 326.4 °C; (9)Enthalpy of Vaporization: 96.07 kJ/mol; (10)Boiling Point: 616 °C at 760 mmHg; (11)Vapour Pressure: 4.94E-16 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Cl.CN(C)CCN1c3ccccc3S[C@H]([C@@H](O)C1=O)c2ccc(OC)cc2
(2) InChI: InChI=1S/C20H24N2O3S.ClH/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14;/h4-11,18-19,23H,12-13H2,1-3H3;1H/t18-,19+;/m1./s1
(3) InChIKey: XNQWAVFYFJXSHD-VOMIJIAVSA-N